3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide

C35H39N7O2 — CID 118115364

About 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118115364) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 118115364
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: NC(=O)c1ncc(N2CCCC(NC(=O)c3ccc4ccccc4c3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1
• InChI: InChI=1S/C35H39N7O2/c36-33(43)32-34(38-28-11-9-24(10-12-28)25-15-18-41(19-16-25)30-13-14-30)40-31(21-37-32)42-17-3-6-29(22-42)39-35(44)27-8-7-23-4-1-2-5-26(23)20-27/h1-2,4-5,7-12,20-21,25,29-30H,3,6,13-19,22H2,(H2,36,43)(H,38,40)(H,39,44)
• InChIKey: HBDDRYSVENFBPH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118115364) is 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCCC(NC(=O)c3ccc4ccccc4c3)C2)nc1Nc1ccc(C2CCN(C3CC3)CC2)cc1.

What is the InChIKey of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is HBDDRYSVENFBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2/c36-33(43)32-34(38-28-11-9-24(10-12-28)25-15-18-41(19-16-25)30-13-14-30)40-31(21-37-32)42-17-3-6-29(22-42)39-35(44)27-8-7-23-4-1-2-5-26(23)20-27/h1-2,4-5,7-12,20-21,25,29-30H,3,6,13-19,22H2,(H2,36,43)(H,38,40)(H,39,44).

What are the key properties of 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-cyclopropylpiperidin-4-yl)anilino]-5-[3-(naphthalene-2-carbonylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118115364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).